2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 690034
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N1CC(OCc2ncccc2)CCC1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O3/c1-13-9-16(23-19-13)10-17(21)20-8-4-6-15(11-20)22-12-14-5-2-3-7-18-14/h2-3,5,7,9,15H,4,6,8,10-12H2,1H3
• InChIKey: MCRXUPZJJZTQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 2-[({1-[(3-methylisoxazol-5-yl)acetyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6660377
• LogD (pH = 7.4): 0.67407835
• Log P: 0.67418194
• 摩尔折射率: 85.0804 cm^3
• 极化性: 32.694565 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.57
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5